1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone

C15H19NO3 — CID 84582371

IUPAC1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO3/c1-11-3-2-7-16(8-6-11)15(17)12-4-5-13-14(9-12)19-10-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyYTCMDBRBLFWXSQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.68
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone

1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone (PubChem CID 84582371) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
PubChem CID84582371
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H19NO3/c1-11-3-2-7-16(8-6-11)15(17)12-4-5-13-14(9-12)19-10-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyYTCMDBRBLFWXSQ-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 52518702
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 110821561
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone (CID 84582371) is 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone?
The InChIKey is YTCMDBRBLFWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-3-2-7-16(8-6-11)15(17)12-4-5-13-14(9-12)19-10-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone has a molecular weight of 261.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 84582371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).